tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate

C36H46N4O6 — CID 134489357

About tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate (PubChem CID 134489357) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate
• PubChem CID: 134489357
• Molecular Formula: C36H46N4O6
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.34
• IUPAC Name: tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCOC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cc21
• InChI: InChI=1S/C36H46N4O6/c1-36(2,3)46-35(41)40-14-11-27(12-15-40)44-19-18-42-16-5-17-43-28-21-29(22-28)45-34-9-7-26(23-38-34)25-6-8-30-31-24-37-13-10-32(31)39(4)33(30)20-25/h6-10,13,20,23-24,27-29H,5,11-12,14-19,21-22H2,1-4H3
• InChIKey: MWVPXJNCIKNXHP-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 97.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate (CID 134489357) is tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCCOC5CCN(C(=O)OC(C)(C)C)CC5)C4)nc3)cc21.

What is the InChIKey of tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate?

The InChIKey is MWVPXJNCIKNXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-36(2,3)46-35(41)40-14-11-27(12-15-40)44-19-18-42-16-5-17-43-28-21-29(22-28)45-34-9-7-26(23-38-34)25-6-8-30-31-24-37-13-10-32(31)39(4)33(30)20-25/h6-10,13,20,23-24,27-29H,5,11-12,14-19,21-22H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 134489357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).